tert-butyl-[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl]piperidin-4-yl]carbamic acid

C21H28N4O4 — CID 66658305

IUPACtert-butyl-[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl]piperidin-4-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CCN(C[C@@H]2Cn3c(=O)ccc4ccc(=O)n2c43)CC1
InChIInChI=1S/C21H28N4O4/c1-21(2,3)25(20(28)29)15-8-10-22(11-9-15)12-16-13-23-17(26)6-4-14-5-7-18(27)24(16)19(14)23/h4-7,15-16H,8-13H2,1-3H3,(H,28,29)/t16-/m1/s1
InChIKeyJQXSTKRZFBBSGV-MRXNPFEDSA-N
MW400.48 g/mol
LogP1.96
Rot. Bonds3

About tert-butyl-[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl]piperidin-4-yl]carbamic acid

tert-butyl-[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl]piperidin-4-yl]carbamic acid (PubChem CID 66658305) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is tert-butyl-[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl]piperidin-4-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl]piperidin-4-yl]carbamic acid
PubChem CID66658305
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Nametert-butyl-[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl]piperidin-4-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CCN(C[C@@H]2Cn3c(=O)ccc4ccc(=O)n2c43)CC1
InChIInChI=1S/C21H28N4O4/c1-21(2,3)25(20(28)29)15-8-10-22(11-9-15)12-16-13-23-17(26)6-4-14-5-7-18(27)24(16)19(14)23/h4-7,15-16H,8-13H2,1-3H3,(H,28,29)/t16-/m1/s1
InChIKeyJQXSTKRZFBBSGV-MRXNPFEDSA-N
XLogP1.96
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl-[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl]piperidin-4-yl]carbamic acid with MolForge

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Related Compounds

1-[(4-Amino-1-piperidinyl)methyl]-1,2-dihydro-4H,9H-imidazo[1,2,3-ij]-1,8-naphthyridine-4,9-dione
CID 58001722
(1R)-1-[(4-amino-1-piperidinyl)methyl]-1,2-dihydro-4H,9H-imidazo[1,2,3-ij]-1,8-naphthyridine-4,9-dione
CID 58001796
1,1-Dimethylethyl {1-[(4,9-dioxo-1,2-dihydro-4H,9H-imidazo[1,2,3-ij]-1,8-naphthyridin-1-yl)methyl]-4-piperidinyl}carbamate
CID 58001798
(2R)-2-[(4-propan-2-ylpiperidin-1-yl)methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
CID 58200889
2-[(4-Propan-2-ylpiperidin-1-yl)methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
CID 58200893
1,1-Dimethylethyl (1-{[(1R)-4,9-dioxo-1,2-dihydro-4H,9H-imidazo[1,2,3-ij]-1,8-naphthyridin-1-yl]methyl}-4-piperidinyl)carbamate
CID 58200902
(1R)-1-[(4-amino-1-piperidinyl)methyl]-6-methyl-1,2-dihydro-4H,9H-imidazo[1,2,3-ij]-1,8-naphthyridine-4,9-dione
CID 58506925
Tert-butyl-[1-[(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl)methyl]piperidin-4-yl]carbamic acid
CID 66658130
tert-butyl-[1-[[(2R)-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl]piperidin-4-yl]carbamic acid
CID 66658353
tert-butyl-[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]piperidin-4-yl]carbamic acid
CID 66658372
(1R)-1-[(4-amino-1-piperidinyl)methyl]-1,2-dihydro-4H,9H-imidazo[1,2,3-ij]-1,8-naphthyridine-4,9-dione dihydrochloride
CID 66658412
1-[(4-amino-1-piperidinyl)methyl]-1,2-dihydro-4H,9H-imidazo[1,2,3-ij]-1,8-naphthyridine-4,9-dione dihydrochloride
CID 66658425

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl]piperidin-4-yl]carbamic acid?
The IUPAC name of tert-butyl-[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl]piperidin-4-yl]carbamic acid (CID 66658305) is tert-butyl-[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl]piperidin-4-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl]piperidin-4-yl]carbamic acid?
The canonical SMILES for tert-butyl-[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl]piperidin-4-yl]carbamic acid is CC(C)(C)N(C(=O)O)C1CCN(C[C@@H]2Cn3c(=O)ccc4ccc(=O)n2c43)CC1.
What is the InChIKey of tert-butyl-[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl]piperidin-4-yl]carbamic acid?
The InChIKey is JQXSTKRZFBBSGV-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-21(2,3)25(20(28)29)15-8-10-22(11-9-15)12-16-13-23-17(26)6-4-14-5-7-18(27)24(16)19(14)23/h4-7,15-16H,8-13H2,1-3H3,(H,28,29)/t16-/m1/s1.
What are the key properties of tert-butyl-[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl]piperidin-4-yl]carbamic acid?
tert-butyl-[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl]piperidin-4-yl]carbamic acid has a molecular weight of 400.48 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl]piperidin-4-yl]carbamic acid is sourced from PubChem (CID 66658305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).